2-[[(2R)-2-(azepan-1-ium-1-yl)-3-methyl-butyl]amino]-5-nitro-benzenecarbonitrile

Systemtic Name: 2-[[(2R)-2-(azepan-1-ium-1-yl)-3-methyl-butyl]amino]-5-nitro-benzenecarbonitrile Openeye Name: 2-[[(2R)-2-(azepan-1-ium-1-yl)-3-methyl-butyl]amino]-5-nitro-benzonitrile CAS Name: 2-[[(2R)-2-(1-azepan-1-iumyl)-3-methylbutyl]amino]-5-nitrobenzonitrile IUPAC Name: 2-[[(2R)-2-(azepan-1-ium-1-yl)-3-methylbutyl]amino]-5-nitrobenzonitrile Traditional Name: 2-[[(2R)-2-(azepan-1-ium-1-yl)-3-methyl-butyl]amino]-5-nitro-benzonitrile Formula: C18H27N4O2+ MolecularWeight: 331.43258

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CNC1=C(C=C(C=C1)[N+](=O)[O-])C#N)[NH+]2CCCCCC2

Isomeric SMILES

CC(C)[C@H](CNC1=C(C=C(C=C1)[N+](=O)[O-])C#N)[NH+]2CCCCCC2

InChI

InChI=1S/C18H26N4O2/c1-14(2)18(21-9-5-3-4-6-10-21)13-20-17-8-7-16(22(23)24)11-15(17)12-19/h7-8,11,14,18,20H,3-6,9-10,13H2,1-2H3/p+1/t18-/m0/s1